logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC05414438

 MMsINC code: MMs00036959
Type: Neutral
Formula: C19H30N4O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C1CCCCC1
InChI:   InChI=1/C19H30N4O4/c1-13(24)22-10-11-23(19(27)14-6-3-2-4-7-14)16(12-22)18(26)21-15-8-5-9-20-17(15)25/h14-16H,2-12H2,1H3,(H,20,25)(H,21,26)/t15-,16+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=120.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -2.63194  SlogP: 0.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116522  Sterimol/B1: 2.56923  Sterimol/B2: 3.03914  Sterimol/B3: 4.854
  Sterimol/B4: 11.4311  Sterimol/L: 13.9675 
 
 Surface and Volume Properties
  Accessible surface: 615.665  Positive charged surface: 464.993  Negative charged surface: 150.672  Volume: 359.5
  Hydrophobic surface: 479.632  Hydrophilic surface: 136.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.